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Acta Physico-Chimica Sinica  2005, Vol. 21 Issue (12): 1343-1346    DOI: 10.3866/PKU.WHXB20051203
Article     
Adsorption Behavior of N2 on Pd Surface
ZHU Yu;JIANG Gang;YU Gui-Feng;ZHU Zheng-He;WANG He-Yi;FU Yi-Bei
Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065; Southwest Institute of Nuclear Physics and Chemistry, Mianyang 621900
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Abstract  Based on the relativistic effective core potential (RECP/SDD) for Pd atom and AUG-cc-pVTZ basis function for N atom, the structure of PdN and PdN2 have been optimized using B3LYP method, and the thermodynamic functions for PdN and PdN2 have been calculated. The vibrational energy, electronic and vibrational entropy of the molecules in their solid states are assumed, ΔHӨ, ΔSӨ and ΔGӨ and nitrogen equilibrium pressures of the nitrogenating reaction have been calculated based on this approximation. It is deduced that at 1.01325×105 Pa and 298.15~998.15 K, adsorption of N2 on Pd surface proceeds as Pd(s) + N2 = PdN2(s). The formation enthalpy for PdN(s) at 298.15 K is 254.37 kJ·mol-1, and the formation enthalpy for PdN2(s) at 298.15 K is -80.59 kJ·mol-1. The nitrogen equilibrium pressure is about 100 times of the hydrogen equilibrium pressure, so it is difficult for Pd to adsorb N2.

Key wordsPdN      PdN2      Density functional theory      Thermodynamic function      Equilibrium pressure      Adsorption behavior     
Received: 09 May 2005      Published: 15 December 2005
Corresponding Authors: JIANG Gang     E-mail: gjiang@scu.edu.cn
Cite this article:

ZHU Yu;JIANG Gang;YU Gui-Feng;ZHU Zheng-He;WANG He-Yi;FU Yi-Bei. Adsorption Behavior of N2 on Pd Surface. Acta Physico-Chimica Sinica, 2005, 21(12): 1343-1346.

URL:

http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/10.3866/PKU.WHXB20051203     OR     http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/Y2005/V21/I12/1343

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